Antiferromagnetic band structure ofLa2CuO4: Becke-3–Lee-Yang-Parr calculations
نویسندگان
چکیده
منابع مشابه
Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr
Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 ( 1988) 785 ) arc used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron aftinities and dissociation energies thus obtamed are ofcomparable quality to those of other den...
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The performance of a recently introduced hybrid of density functional theory and Hartree-Fock theory, the B-LYP/HF procedure, has been examined with a variety of basis sets. We have found that even the relatively small 6-31G* basis set yields atomization energies, ionization potentials and proton affinities whose mean absolute error, compared with a large body of accurate experimental data, is ...
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Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. Under the restricted spin formalism (ρ↑ = ρ↓), the R-B3LYP band structure agrees well with the standard LDA band structure. It is metallic with a single Cu x − y/O pσ band crossing the Fermi level. Under the unrestricted spin formalism (ρ↑ 6= ρ↓), the ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.63.144510